2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

• ChemBase ID: 127275
• Molecular Formular: C39H53N9O14S
• Molecular Mass: 903.95502
• Monoisotopic Mass: 903.34326842
• SMILES: O=C1NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CS(=O)c3c(C[C@@H]1NC(=O)[C@H]([C@@H](C)[C@@H](O)C)NC(=O)[C@H]1N(C(=O)[C@@H](NC2=O)CC(=O)O)C[C@@H](C1)O)c1c([nH]3)cc(cc1)O)[C@@H](C)CC
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)CNC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC1=O)CS(=O)c1c(C2)c2ccc(cc2[nH]1)O)CC(=O)O)C[C@@H](C3)O)[C@H]([C@@H](O)C)C)C
• InChI: InChI=1S/C39H53N9O14S/c1-5-16(2)31-36(59)41-12-28(52)42-26-15-63(62)38-22(21-7-6-19(50)8-23(21)45-38)10-24(33(56)40-13-29(53)46-31)43-37(60)32(17(3)18(4)49)47-35(58)27-9-20(51)14-48(27)39(61)25(11-30(54)55)44-34(26)57/h6-8,16-18,20,24-27,31-32,45,49-51H,5,9-15H2,1-4H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t16-,17-,18-,20+,24-,25-,26-,27-,31-,32-,63?/m0/s1
• InChIKey: OFILNAORONITPV-ZUROAWGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ^4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0^6,^1^0.0^1^8,^2^6.0^1^9,^2^4]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
• IUPAC Traditional name: epsilon-amanitin
• Synonyms: Amanine; Epsilon-Amanitin

Database IDs

• CAS Number: 21705-02-2
• PubChem SID: 162221596
• PubChem CID: 30508; 57473119
• Chemspider ID: 26234941
• Wikipedia Title: Epsilon-Amanitin

CALCULATED PROPERTIES

• Acid pKa: 3.646986
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -7.6574907
• LogD (pH = 7.4): -9.137741
• Log P: -5.807427
• Molar Refractivity: 217.941 cm^3
• Polarizability: 86.4685 Å^3
• Polar Surface Area: 354.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in ethanol and methanol; Soluble in water
• Apperance: Colorless, crystalline solid